2-[(2-chlorophenyl)methyl-[3-(trifluoromethyl)phenyl]sulfonylamino]propanoic acid

C17H15ClF3NO4S — CID 23645775

IUPAC2-[(2-chlorophenyl)methyl-[3-(trifluoromethyl)phenyl]sulfonylamino]propanoic acid
SMILESCC(C(=O)O)N(Cc1ccccc1Cl)S(=O)(=O)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C17H15ClF3NO4S/c1-11(16(23)24)22(10-12-5-2-3-8-15(12)18)27(25,26)14-7-4-6-13(9-14)17(19,20)21/h2-9,11H,10H2,1H3,(H,23,24)
InChIKeyQOBSOSGAGQUIOA-UHFFFAOYSA-N
MW421.82 g/mol
LogP4.02
Rot. Bonds6

About 2-[(2-chlorophenyl)methyl-[3-(trifluoromethyl)phenyl]sulfonylamino]propanoic acid

2-[(2-chlorophenyl)methyl-[3-(trifluoromethyl)phenyl]sulfonylamino]propanoic acid (PubChem CID 23645775) has the molecular formula C17H15ClF3NO4S and a molecular weight of 421.82 g/mol. Its IUPAC name is 2-[(2-chlorophenyl)methyl-[3-(trifluoromethyl)phenyl]sulfonylamino]propanoic acid.

Molecular Properties

Compound Name2-[(2-chlorophenyl)methyl-[3-(trifluoromethyl)phenyl]sulfonylamino]propanoic acid
PubChem CID23645775
Molecular FormulaC17H15ClF3NO4S
Molecular Weight421.82 g/mol
Exact Mass421.04
IUPAC Name2-[(2-chlorophenyl)methyl-[3-(trifluoromethyl)phenyl]sulfonylamino]propanoic acid
SMILESCC(C(=O)O)N(Cc1ccccc1Cl)S(=O)(=O)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C17H15ClF3NO4S/c1-11(16(23)24)22(10-12-5-2-3-8-15(12)18)27(25,26)14-7-4-6-13(9-14)17(19,20)21/h2-9,11H,10H2,1H3,(H,23,24)
InChIKeyQOBSOSGAGQUIOA-UHFFFAOYSA-N
XLogP4.02
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.82
LogP ≤ 54.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

hydroxamate deriv. B22
CID 10455715
Carboxylic acid deriv. A21
CID 23645774
Carboxylic acid deriv. A2
CID 23645755
Carboxylic acid deriv. A4
CID 23645757
Carboxylic acid deriv. A5
CID 23645758
Carboxylic acid deriv. C1
CID 23645817
N-4-Toluenesulfonylureido-N-2-chlorobenzyl-L-alanine
CID 23645819
3-(N-benzyl4-chloro-2-fluorobenzenesulfonamido)propanoic acid
CID 2443733
2-(N-benzyl4-chlorobenzenesulfonamido)acetic acid
CID 1353981
Carboxylic acid deriv. A9
CID 23645762
Carboxylic acid deriv. A23
CID 23645776
Carboxylic acid deriv. A25
CID 23645778

Frequently Asked Questions

What is the IUPAC name of 2-[(2-chlorophenyl)methyl-[3-(trifluoromethyl)phenyl]sulfonylamino]propanoic acid?
The IUPAC name of 2-[(2-chlorophenyl)methyl-[3-(trifluoromethyl)phenyl]sulfonylamino]propanoic acid (CID 23645775) is 2-[(2-chlorophenyl)methyl-[3-(trifluoromethyl)phenyl]sulfonylamino]propanoic acid.
What is the SMILES notation for 2-[(2-chlorophenyl)methyl-[3-(trifluoromethyl)phenyl]sulfonylamino]propanoic acid?
The canonical SMILES for 2-[(2-chlorophenyl)methyl-[3-(trifluoromethyl)phenyl]sulfonylamino]propanoic acid is CC(C(=O)O)N(Cc1ccccc1Cl)S(=O)(=O)c1cccc(C(F)(F)F)c1.
What is the InChIKey of 2-[(2-chlorophenyl)methyl-[3-(trifluoromethyl)phenyl]sulfonylamino]propanoic acid?
The InChIKey is QOBSOSGAGQUIOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15ClF3NO4S/c1-11(16(23)24)22(10-12-5-2-3-8-15(12)18)27(25,26)14-7-4-6-13(9-14)17(19,20)21/h2-9,11H,10H2,1H3,(H,23,24).
What are the key properties of 2-[(2-chlorophenyl)methyl-[3-(trifluoromethyl)phenyl]sulfonylamino]propanoic acid?
2-[(2-chlorophenyl)methyl-[3-(trifluoromethyl)phenyl]sulfonylamino]propanoic acid has a molecular weight of 421.82 g/mol, XLogP of 4.02, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-chlorophenyl)methyl-[3-(trifluoromethyl)phenyl]sulfonylamino]propanoic acid is sourced from PubChem (CID 23645775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).